- InChI
- InChI=1S/C20H29NO3/c1-3-4-5-6-15-24-20(23)18-11-13-21(14-12-18)19(22)17-9-7-16(2)8-10-17/h7-10,18H,3-6,11-15H2,1-2H3
- InChI Key
- ZQYPTFRPVVCQOB-UHFFFAOYSA-N
- Formula
- C20H29NO3
- SMILES
-
CCCCCCOC(=O)C1CCN(C(=O)c2ccc(C
)cc2)CC1 - Molecular Weight1
- 331.45
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8450 | Relay (1.0) Calculated Property | |
| ΔfG° | -72.78 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -578.04 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 101.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.971 | Crippen Calculated Property | |
| McVol | 277.030 | ml/mol | McGowan Calculated Property |
| Pc | 1212.33 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2785.00 | NIST | |
| Tboil | 678.80 | K | Relay (1.0) Calculated Property |
| Tc | 894.02 | K | Relay (1.0) Calculated Property |
| Tfus | 334.78 | K | Relay (1.0) Calculated Property |
| Vc | 1.008 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(4-methylbenzoyl)-, hexyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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